3-(1-adamantylmethylsulfanyl)-4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazole

Systemtic Name: 3-(1-adamantylmethylsulfanyl)-4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazole Openeye Name: 3-(1-adamantylmethylsulfanyl)-4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazole CAS Name: 3-(1-adamantylmethylthio)-4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazole IUPAC Name: 3-(1-adamantylmethylsulfanyl)-4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazole Traditional Name: 3-(1-adamantylmethylthio)-4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazole Formula: C27H31N3O2S MolecularWeight: 461.61894

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)N2C(=NN=C2SCC34CC5CC(C3)CC(C5)C4)C6=CC=CC=C6)OC

Isomeric SMILES

COC1=C(C=C(C=C1)N2C(=NN=C2SCC34CC5CC(C3)CC(C5)C4)C6=CC=CC=C6)OC

InChI

InChI=1S/C27H31N3O2S/c1-31-23-9-8-22(13-24(23)32-2)30-25(21-6-4-3-5-7-21)28-29-26(30)33-17-27-14-18-10-19(15-27)12-20(11-18)16-27/h3-9,13,18-20H,10-12,14-17H2,1-2H3